[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

C10H17N7O9S — CID 168728662

IUPAC[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILES[H]/N=C1\N(O)[C@@H](COC(N)=O)C2N=C(N)NC23N1C[C@H](OSOOO)C3(O)O
InChIInChI=1S/C10H17N7O9S/c11-6-14-5-3(2-23-8(13)18)17(21)7(12)16-1-4(24-27-26-25-22)10(19,20)9(5,16)15-6/h3-5,12,19-22H,1-2H2,(H2,13,18)(H3,11,14,15)/b12-7-/t3-,4-,5?,9?/m0/s1
InChIKeyLKABQQYIGFQTKQ-MMXVKKOKSA-N
MW411.35 g/mol
LogP-3.56
Rot. Bonds6

About [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 168728662) has the molecular formula C10H17N7O9S and a molecular weight of 411.35 g/mol. Its IUPAC name is [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
PubChem CID168728662
Molecular FormulaC10H17N7O9S
Molecular Weight411.35 g/mol
Exact Mass411.08
IUPAC Name[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILES[H]/N=C1\N(O)[C@@H](COC(N)=O)C2N=C(N)NC23N1C[C@H](OSOOO)C3(O)O
InChIInChI=1S/C10H17N7O9S/c11-6-14-5-3(2-23-8(13)18)17(21)7(12)16-1-4(24-27-26-25-22)10(19,20)9(5,16)15-6/h3-5,12,19-22H,1-2H2,(H2,13,18)(H3,11,14,15)/b12-7-/t3-,4-,5?,9?/m0/s1
InChIKeyLKABQQYIGFQTKQ-MMXVKKOKSA-N
XLogP-3.56
TPSA241.67 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.35
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The IUPAC name of [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 168728662) is [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate.
What is the SMILES notation for [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The canonical SMILES for [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is [H]/N=C1\N(O)[C@@H](COC(N)=O)C2N=C(N)NC23N1C[C@H](OSOOO)C3(O)O.
What is the InChIKey of [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The InChIKey is LKABQQYIGFQTKQ-MMXVKKOKSA-N. The full InChI is InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-23-8(13)18)17(21)7(12)16-1-4(24-27-26-25-22)10(19,20)9(5,16)15-6/h3-5,12,19-22H,1-2H2,(H2,13,18)(H3,11,14,15)/b12-7-/t3-,4-,5?,9?/m0/s1.
What are the key properties of [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate?
[(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 411.35 g/mol, XLogP of -3.56, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9S)-2-amino-5,10,10-trihydroxy-6-imino-9-(trioxidanylsulfanyloxy)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 168728662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).